ACCESSION: MSBNK-Athens_Univ-AU300903
RECORD_TITLE: Dimethoate; LC-ESI-QTOF; MS2; CE: 30 eV; R=35000; [M+H]+
DATE: 2016.02.22
AUTHORS: Nikiforos Alygizakis, Reza Aalizadeh, Nikolaos Thomaidis, University of Athens
LICENSE: CC BY
COPYRIGHT: Copyright (C) 2016 Department of Chemistry, University of Athens
COMMENT: CONFIDENCE standard compound
COMMENT: INTERNAL_ID 3009

CH$NAME: Dimethoate
CH$NAME: 2-dimethoxyphosphinothioylsulfanyl-N-methylacetamide
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C₅H₁₂NO₃PS₂
CH$EXACT_MASS: 228.9996219
CH$SMILES: P(SCC(NC)=O)(OC)(OC)=S
CH$IUPAC: InChI=1S/C5H12NO3PS2/c1-6-5(7)4-12-10(11,8-2)9-3/h4H2,1-3H3,(H,6,7)
CH$LINK: CAS 60-51-5
CH$LINK: CHEBI 34714
CH$LINK: KEGG C14326
CH$LINK: PUBCHEM CID:3082
CH$LINK: INCHIKEY MCWXGJITAZMZEV-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER 2973
CH$LINK: COMPTOX DTXSID7020479

AC$INSTRUMENT: Bruker maXis Impact
AC$INSTRUMENT_TYPE: LC-ESI-QTOF
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE CID
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 30 eV
AC$MASS_SPECTROMETRY: RESOLUTION 35000
AC$CHROMATOGRAPHY: COLUMN_NAME Acclaim RSLC C18 2.2um, 2.1x100mm, Thermo
AC$CHROMATOGRAPHY: FLOW_GRADIENT 99/1 at 0-1 min, 61/39 at 3 min, 0.1/99.9 at 14-16 min, 99/1 at 16.1-20 min
AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min at 0-3 min, 400 uL/min at 14 min, 480 uL/min at 16-19 min, 200 uL/min at 19.1-20 min
AC$CHROMATOGRAPHY: RETENTION_TIME 5.130 min
AC$CHROMATOGRAPHY: SOLVENT A 90:10 water:methanol with 0.01% formic acid and 5mM ammonium formate
AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.01% formic acid and 5mM ammonium formate

MS$FOCUSED_ION: BASE_PEAK 230.0083
MS$FOCUSED_ION: PRECURSOR_M/Z 230.0069
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$DATA_PROCESSING: RECALIBRATE identity on assigned fragments and MS1
MS$DATA_PROCESSING: WHOLE RMassBank 1.99.10

PK$SPLASH: splash10-00di-0900000000-091f90e90ec1446161f0
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  123.9983 C2H7NOPS+ 2 123.998 1.82
  124.9823 C2H6O2PS+ 1 124.9821 1.66
  125.9845 C[13]CH6O2PS+ 1 125.986 -11.34
  126.9779 C2H6O2P[34]S+ 1 126.9784 -3.7
  142.993 C2H8O3PS+ 2 142.9926 2.39
  143.9952 C[13]CH8O3PS+ 1 143.9965 -9.43
  144.9886 C2H8O3P[34]S+ 1 144.989 -2.23
  155.97 C2H7NOPS2+ 2 155.9701 -0.9
  156.9542 C2H6O2PS2+ 2 156.9541 0.67
  158.95 C2H6O2PS[34]S+ 1 158.9505 -2.84
  170.9699 C3H8O2PS2+ 1 170.9698 0.95
PK$NUM_PEAK: 11
PK$PEAK: m/z int. rel.int.
  123.9983 17648 25
  124.9823 689148 999
  125.9845 12852 18
  126.9779 20028 29
  142.993 229040 332
  143.9952 5904 8
  144.9886 9944 14
  155.97 10812 15
  156.9542 81540 118
  158.95 6620 9
  170.9699 36192 52
//